Download Receptor-based virtual screening solution. SELENE is a

Receptor-based virtual screening solution.
SELENE’s Applications
SELENE is a computational tool which identifies active
molecules with the ability to bind a receptor.
Working with SELENE
We need a target and a data base containing molecules
of interest. The data base can either be your proper one,
provided by Intelligent Pharma or newly created in
respect to your needs.
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Determination of new active molecules.
Determination of inhibitors.
Hit to lead optimization.
Design of more potent ligands..
Drug Reprofiling.
Prediction of toxicologic properties.
Prediction of mechanisms of action.
Determination of the binding energy and
binding constants K d (mM, μM and nM).
How does SELENE work?
 SELENE fits molecules
into pockets, which are
in most of the projects
the active site of the
protein.
 SELENE considers
different
physicochemical properties during the fitting of a
molecule into the pocket, resulting in the simulation of a
molecular interaction.
 SELENE can treat the molecules and the target as
flexible.
 SELENE yields a list of ranked compounds according to
the binding free energy of each compound with the
receptor.
 SELENE gives structural data as the binding mode of
the compound in the target pocket which can be used for
improving the activity of small molecules.
 SELENE uses Docking algorithms based on Vina 1 &
Autodock 4.2 2
INTELLIGENT PHARMA
Intelligent
Pharma
offers
different
services in computation aided drug
discovery.
Our
molecular
modeling
department carries out research projects
to help your team in designing and
developing
new
drugs
using
computational
chemistry
&
biology
expertise.
SELENE is a very fast and highly
effective receptor-based virtual
screening solution.
Other technologies
3D Ligand-based virtual screening solution
1 O Trott, AJ Olson J Comput Chem. 2010, 31, 455 –461.
2 G Morris, D Goodsell, R Halliday, R Huey, W Hart, R Belew, A Olson J
Comput Chem. 1998, 19, 1639 –62.
Competitive Advantages
 SELENE uses AutoDock and Vina as docking engine.
 Molecules and the target can be treated as flexible, a
feature which increases the accuracy of the method.
 SELENE is run by Intelligent Pharma’s experts so you
do not need to be trained and we provide the
supercomputational resources.
2D Ligand-based virtual screening solution
Computer-aided hit to lead optimization
Data mining solution for medicinal
chemistry
Allosteric site detector
www.intelligentpharma.com
For general queries please contact us at [email protected]